Accurate Electronic and Vibrational Structure Calculations of Metal-Containing Small Molecules of Importance to Precision Measurement and Laser Cooling

含金属小分子的精确电子和振动结构计算对于精密测量和激光冷却具有重要意义

• 批准号: 2011794
• 负责人: Lan Cheng
• 金额: $ 41.3万
• 依托单位: Johns Hopkins University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2020
• 资助国家: 美国
• 起止时间: 2020-08-15 至 2023-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2011794&HistoricalAwards=false
• 关键词: Accurate; Electronic; Vibrational; Structure; Calculations

The proposed research consists of computational studies of heavy-metal-containing small molecules that play important roles in the search for new physics via precision spectroscopy and research on laser cooling of polar molecules, two frontier areas in the field of atomic, molecular, and optical physics. The proposed work on computational techniques deals with the development of new algorithms and computer programs to provide enhanced capabilities for computations of molecular properties pertinent to the search for the electron electric dipole moment (eEDM) and the nuclear magnetic quadrupole moment (NMQM), intrinsic properties of an electron or nucleus of central importance to understanding new physics beyond the Standard Model. Proposed molecular applications in close collaboration with experimental groups aim to provide insights into molecules relevant to cutting-edge research in laser cooling and in search for new physics. The method-development work proposed here is focused on an analytic scheme for relativistic coupled-cluster calculations of effective electric field and the T, P-odd interaction pertinent to search of eEDM and NMQM via precision spectroscopy. The new analytic scheme is an order of magnitude more efficient than currently available techniques using numerical differentiation of electronic energies. In addition to improved efficiency, the proposed analytic scheme is also of a black-box nature and easy to use. This aims to bring a transformative impact to the research in the selection of candidate molecules for the search of new physics. The molecular application work proposed here is focused on accurate predictions of electronic and vibrational properties, including spin-orbit mixing and Franck-Condon factors, for transition-metal and f-element-containing small molecules to provide insights for their use in laser cooling and in the search for eEDM.The Physics Division and The Chemistry Division contribute funds to this award.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

拟议的研究包括对含重金属小分子的计算研究，这些小分子在通过精密光谱寻找新物理方面发挥着重要作用，以及极性分子激光冷却研究，这是原子、分子和光学物理领域的两个前沿领域。拟议的计算技术工作涉及新算法和计算机程序的开发，以提供与搜索电子电偶极矩（eEDM）和核磁四极矩（NMQM）相关的分子特性的增强计算能力，电子或核的固有特性对于理解标准模型之外的新物理至关重要。与实验小组密切合作提出的分子应用旨在提供对与激光冷却尖端研究相关的分子和寻找新物理的见解。这里提出的方法开发工作重点是有效电场的相对论耦合簇计算的解析方案以及与通过精密光谱搜索 eEDM 和 NMQM 相关的 T、P 奇相互作用。新的分析方案比目前使用电子能量数值微分的技术效率高一个数量级。除了提高效率外，所提出的分析方案还具有黑盒性质且易于使用。此举旨在为寻找新物理学的候选分子的选择研究带来变革性影响。这里提出的分子应用工作重点是准确预测过渡金属和含 f 元素小分子的电子和振动特性，包括自旋轨道混合和弗兰克-康登因子，为其在激光冷却和 eEDM 探索中的使用提供见解。物理部门和化学部门为该奖项提供资金。该奖项反映了 NSF 的法定使命，并已被 通过使用基金会的智力优点和更广泛的影响审查标准进行评估，认为值得支持。

项目成果

Vibronic branching ratios for nearly closed rapid photon cycling of SrOH

SrOH 近闭合快速光子循环的电子振动分支比

• DOI: 10.1103/physreva.106.l020801
• 发表时间: 2022
• 期刊: Physical Review A
• 影响因子: 2.9
• 作者: Lasner, Zack;Lunstad, Annika;Zhang, Chaoqun;Cheng, Lan;Doyle, John M.
• 通讯作者: Doyle, John M.

Inner-shell excitation in the YbF molecule and its impact on laser cooling

YbF分子内壳层激发及其对激光冷却的影响

• DOI: 10.1016/j.jms.2022.111625
• 发表时间: 2022
• 期刊: Journal of Molecular Spectroscopy
• 影响因子: 1.4
• 作者: Zhang, Chi;Zhang, Chaoqun;Cheng, Lan;Steimle, Timothy C.;Tarbutt, Michael R.
• 通讯作者: Tarbutt, Michael R.

Relativistic exact two-component coupled-cluster calculations of electronic g-factors for heavy-atom-containing molecules pertinent to search of new physics

与寻找新物理学相关的含重原子分子的电子 g 因子的相对论精确二分量耦合簇计算

• DOI: 10.1080/00268976.2022.2113567
• 发表时间: 2023
• 期刊: Molecular Physics
• 影响因子: 1.7
• 作者: Cheng, Lan

Blackbody thermalization and vibrational lifetimes of trapped polyatomic molecules

• DOI: 10.1103/physreva.107.062802
• 发表时间: 2023-03
• 期刊: Physical Review A
• 影响因子: 2.9
• 作者: N. Vilas;Christian Hallas;L. Anderegg;Paige Robichaud;Chaoqun Zhang;Sam Dawley;Lan Cheng;J. Doyle

Calculations of time-reversal-symmetry-violation sensitivity parameters based on analytic relativistic coupled-cluster gradient theory

• DOI: 10.1103/physreva.104.012814
• 发表时间: 2021-05
• 期刊: Physical Review A
• 影响因子: 2.9
• 作者: Chaoqun Zhang;Xuechen Zheng;Lan Cheng